1-bromo-3-iodo-5-(trifluoromethyl)benzene

• ChemBase ID: 99979
• Molecular Formular: C7H3BrF3I
• Molecular Mass: 350.9023996
• Monoisotopic Mass: 349.84149476
• SMILES: FC(c1cc(cc(c1)I)Br)(F)F
• Canonical SMILES: Brc1cc(I)cc(c1)C(F)(F)F
• InChI: InChI=1S/C7H3BrF3I/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3H
• InChIKey: UUSDLIJKOZKUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-iodo-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-3-iodo-5-(trifluoromethyl)benzene
• Synonyms: 3-Bromo-5-iodobenzotrifluoride 98%

Database IDs

• MDL Number: MFCD09033749
• PubChem SID: 162086225
• PubChem CID: 10926179

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5487914
• LogD (pH = 7.4): 4.5487914
• Log P: 4.5487914
• Molar Refractivity: 53.017 cm^3
• Polarizability: 20.294825 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant